ChemFOnt: Showing chemical card for 2-(3-hydroxy-4-oxocyclohexyl)acetic acid (CFc000139542)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:15:13 UTC

Chemfont ID

CFc000139542

Molecule Identification

Common Name

2-(3-hydroxy-4-oxocyclohexyl)acetic acid

Definition

2-(3-hydroxy-4-oxocyclohexyl)acetic acid belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group. 2-(3-hydroxy-4-oxocyclohexyl)acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(3-Hydroxy-4-oxocyclohexyl)acetate	Generator

Chemical Formula

C₈H₁₂O₄

Average Molecular Weight

172.18

Monoisotopic Molecular Weight

172.073558866

IUPAC Name

2-(3-hydroxy-4-oxocyclohexyl)acetic acid

Traditional Name

(3-hydroxy-4-oxocyclohexyl)acetic acid

CAS Registry Number

Not Available

SMILES

OC1CC(CC(O)=O)CCC1=O

InChI Identifier

InChI=1S/C8H12O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h5,7,10H,1-4H2,(H,11,12)

InChI Key

JVUJBTKOEXYUMZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Cyclic alcohols and derivatives

Alternative Parents

Substituents

Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	97.7 g/L	ALOGPS
logP	-0.13	ALOGPS
logP	0.028	ChemAxon
logS	-0.25	ALOGPS
pKa (Strongest Acidic)	4.25	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	40.55 m³·mol⁻¹	ChemAxon
Polarizability	16.8 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0159134

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(3-hydroxy-4-oxocyclohexyl)acetic acid (CFc000139542)

MOL for CFc000139542 (2-(3-hydroxy-4-oxocyclohexyl)acetic acid)

3D MOL for CFc000139542 (2-(3-hydroxy-4-oxocyclohexyl)acetic acid)

3D SDF for CFc000139542 (2-(3-hydroxy-4-oxocyclohexyl)acetic acid)

3D-SDF for CFc000139542 (2-(3-hydroxy-4-oxocyclohexyl)acetic acid)

PDB for CFc000139542 (2-(3-hydroxy-4-oxocyclohexyl)acetic acid)

3D PDB for CFc000139542 (2-(3-hydroxy-4-oxocyclohexyl)acetic acid)

SMILES for CFc000139542 (2-(3-hydroxy-4-oxocyclohexyl)acetic acid)

INCHI for CFc000139542 (2-(3-hydroxy-4-oxocyclohexyl)acetic acid)

Structure for CFc000139542 (2-(3-hydroxy-4-oxocyclohexyl)acetic acid)

3D Structure for CFc000139542 (2-(3-hydroxy-4-oxocyclohexyl)acetic acid)